CID 1410226

477331-31-0

Structural Information

Molecular Formula
C21H15Br2N5OS
SMILES
C1=CC(=CC=C1NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CC=NC=C4)Br
InChI
InChI=1S/C21H15Br2N5OS/c22-15-1-5-17(6-2-15)25-19(29)13-30-21-27-26-20(14-9-11-24-12-10-14)28(21)18-7-3-16(23)4-8-18/h1-12H,13H2,(H,25,29)
InChIKey
RDMPBQBCCIVTEC-UHFFFAOYSA-N
Compound name
N-(4-bromophenyl)-2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.9364 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.94368 175.2
[M+Na]+ 565.92562 185.5
[M-H]- 541.92912 185.7
[M+NH4]+ 560.97022 184.1
[M+K]+ 581.89956 169.1
[M+H-H2O]+ 525.93366 182.0
[M+HCOO]- 587.93460 185.8
[M+CH3COO]- 601.95025 186.3
[M+Na-2H]- 563.91107 179.4
[M]+ 542.93585 211.0
[M]- 542.93695 211.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.